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	hartrees
Energy at 0K	-2809.514273
Energy at 298.15K
HF Energy	-2809.514273
Nuclear repulsion energy	258.152633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3182	3026	21.15	83.09	0.26	0.42
2	A'	1316	1251	107.17	3.71	0.68	0.81
3	A'	1158	1101	262.58	1.40	0.37	0.54
4	A'	714	679	121.51	11.06	0.25	0.40
5	A'	582	553	7.83	1.85	0.35	0.51
6	A'	317	301	0.59	4.77	0.33	0.49
7	A"	1408	1339	34.74	4.52	0.75	0.86
8	A"	1208	1148	185.73	2.42	0.75	0.86
9	A"	314	299	0.43	1.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	-0.919	0.000
H2	-1.513	-0.975	0.000
Br3	0.077	0.962	0.000
F4	0.077	-1.511	1.086
F5	0.077	-1.511	-1.086

	C1	H2	Br3	F4	F5
C1		1.0899	1.9471	1.3341	1.3341
H2	1.0899		2.5062	1.9978	1.9978
Br3	1.9471	2.5062		2.7010	2.7010
F4	1.3341	1.9978	2.7010		2.1714
F5	1.3341	1.9978	2.7010	2.1714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	Br3	107.865	H2	C1	F4	110.613
H2	C1	F5	110.613	Br3	C1	F4	109.392
Br3	C1	F5	109.392	F4	C1	F5	108.944

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.394
2	H	0.197
3	Br	-0.120
4	F	-0.236
5	F	-0.236

	x	y	z	Total
	-1.343	-0.310	0.000	1.379
CHELPG
AIM
ESP

	x	y	z
x	3.490	0.468	0.000
y	0.468	5.563	0.000
z	0.000	0.000	3.487

<r²>	125.228
(<r²>)^1/2	11.191

All results from a given calculation for CHBrF2 (Methane, bromodifluoro-)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)